[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 654853
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C23H25N3O2/c1-17-16-21(25-24-17)22(27)26-14-12-20(13-15-26)23(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16,20,28H,12-15H2,1H3,(H,24,25)
• InChIKey: LWPHSZZSVPEADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]diphenylmethanol
• 别名: {1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 9.847578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6990325
• LogD (pH = 7.4): 2.6977053
• Log P: 2.6992164
• 摩尔折射率: 110.6145 cm^3
• 极化性: 41.85558 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.75
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4